PFRMAT TS TARGET T0564 AUTHOR SAM-T06-server METHOD The SAM-T06 server uses methods similar to SAM_T04 in CASP6 and METHOD the SAM-T02 method in CASP5. METHOD METHOD We start with a fully automated method: METHOD METHOD Use the SAM-T2K and SAM-T04 methods for finding homologs of the METHOD target and aligning them. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. Different neural nets are used for the METHOD SAM-T2K alignments and the SAM-T04 alignments. METHOD We currently use 8 local-structure alphabets: METHOD DSSP METHOD STRIDE METHOD STR2 an extended version of DSSP that splits the beta strands METHOD into multiple classes (parallel/antiparallel/mixed, METHOD edge/center) METHOD ALPHA an discretization of the alpha torsion angle: METHOD CA(i-i), CA(i), CA(i+1), CA(i+2) METHOD BYS a discretization of Ramachandran plots, due to Bystroff METHOD CB_burial_14_7 a 7-state discretization of the number of C_beta METHOD atoms in a 14 Angstrom radius sphere around the C_beta. METHOD near-backbone-11 an 11-state discretization of the number of METHOD residues (represented by near-backbone points) in a METHOD 9.65 Angstrom radius sphere around the sidechain proxy METHOD spot for the residue. METHOD DSSP_EHL2 CASP's collapse of the DSSP alphabet METHOD DSSP_EHL2 is not predicted directly by a METHOD neural net, but is computed as a weighted METHOD average of the other backbone alphabet predictions. METHOD METHOD We make 2-track HMMs with each alphabet (1.0 amino acid + 0.3 local structure) METHOD and use them to score a template library of 6400 (t04) or 9900 (t2k) templates METHOD We also used a single-track HMM to score not just the template METHOD library, but a non-redundant copy of the entire PDB. METHOD METHOD We also made a few 3-track HMMs (AA, str2, CB_burial_14_7 and METHOD AA, str2, near-backbone-11) for finding and aligning more remote METHOD homologs. METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence (for early targets, only METHOD t2k template library was searched this way). METHOD METHOD All the logs of e-values were combined in a weighted average (with METHOD rather arbitrary weights, since we did not have time to METHOD optimize them), and the best templates ranked. Ranking was METHOD separate for predictions from the t2k and t04 multiple alignments. METHOD METHOD Alignments of the target to the top templates were made using METHOD several different alignment methods (mainly using the SAM hmmscore METHOD program, but a few alignments were made with Bob Edgar's MUSCLE METHOD profile-profile aligner). METHOD METHOD Generate fragments (short 9-residue alignments for each position) METHOD using SAM's "fragfinder" program and the 3-track HMM. METHOD METHOD Then the "undertaker" program (named because it optimizes burial) METHOD is used to try to combine the alignments and the fragments into METHOD a consistent 3D model. No single alignment or parent template METHOD was used, though in many cases one had much more influence than METHOD the others. The alignment scores were not passed to undertaker, METHOD but were used only to pick the set of alignments and fragments METHOD that undertaker would see. Helix and strand constraints METHOD generated from the secondary-structure predictions are passed to METHOD undertaker to use in the cost function. METHOD METHOD One important change in this server over previous methods is that METHOD sheet constraints are extracted from the top few alignments and METHOD passed to undertaker. REMARK 6 REMARK 6 T0564 model 5 Fri May 28 05:43:54 2010 MODEL 5 PARENT N/A ATOM 1 N MET 1 11.658 11.309 -3.520 1.00 0.00 ATOM 2 CA MET 1 11.135 12.581 -3.045 1.00 0.00 ATOM 3 CB MET 1 10.352 13.287 -4.154 1.00 0.00 ATOM 4 CG MET 1 11.213 13.775 -5.307 1.00 0.00 ATOM 5 SD MET 1 10.244 14.539 -6.622 1.00 0.00 ATOM 6 CE MET 1 9.684 16.031 -5.807 1.00 0.00 ATOM 7 O MET 1 9.732 11.316 -1.558 1.00 0.00 ATOM 8 C MET 1 10.245 12.410 -1.818 1.00 0.00 ATOM 9 N ALA 2 10.058 13.488 -1.055 1.00 0.00 ATOM 10 CA ALA 2 9.108 13.474 0.042 1.00 0.00 ATOM 11 CB ALA 2 9.039 14.842 0.703 1.00 0.00 ATOM 12 O ALA 2 7.453 13.398 -1.659 1.00 0.00 ATOM 13 C ALA 2 7.778 13.048 -0.524 1.00 0.00 ATOM 14 N PRO 3 7.006 12.260 0.241 1.00 0.00 ATOM 15 CA PRO 3 5.716 11.824 -0.274 1.00 0.00 ATOM 16 CB PRO 3 5.304 10.693 0.670 1.00 0.00 ATOM 17 CG PRO 3 5.988 11.012 1.957 1.00 0.00 ATOM 18 CD PRO 3 7.251 11.739 1.589 1.00 0.00 ATOM 19 O PRO 3 4.751 13.842 0.626 1.00 0.00 ATOM 20 C PRO 3 4.705 12.963 -0.256 1.00 0.00 ATOM 21 N LEU 4 3.778 12.954 -1.204 1.00 0.00 ATOM 22 CA LEU 4 2.720 13.965 -1.201 1.00 0.00 ATOM 23 CB LEU 4 1.873 13.857 -2.470 1.00 0.00 ATOM 24 CG LEU 4 2.375 14.633 -3.689 1.00 0.00 ATOM 25 CD1 LEU 4 2.383 16.128 -3.410 1.00 0.00 ATOM 26 CD2 LEU 4 3.765 14.163 -4.089 1.00 0.00 ATOM 27 O LEU 4 1.324 14.785 0.519 1.00 0.00 ATOM 28 C LEU 4 1.862 13.815 0.020 1.00 0.00 ATOM 29 N GLN 5 1.691 12.572 0.474 1.00 0.00 ATOM 30 CA GLN 5 0.831 12.262 1.620 1.00 0.00 ATOM 31 CB GLN 5 -0.631 12.151 1.177 1.00 0.00 ATOM 32 CG GLN 5 -1.205 13.436 0.606 1.00 0.00 ATOM 33 CD GLN 5 -1.449 14.488 1.669 1.00 0.00 ATOM 34 OE1 GLN 5 -1.696 14.165 2.830 1.00 0.00 ATOM 35 NE2 GLN 5 -1.383 15.755 1.272 1.00 0.00 ATOM 36 O GLN 5 1.929 10.149 1.661 1.00 0.00 ATOM 37 C GLN 5 1.280 10.983 2.286 1.00 0.00 ATOM 38 N GLN 6 0.938 10.844 3.566 1.00 0.00 ATOM 39 CA GLN 6 1.235 9.640 4.327 1.00 0.00 ATOM 40 CB GLN 6 2.471 9.852 5.204 1.00 0.00 ATOM 41 CG GLN 6 3.748 10.117 4.423 1.00 0.00 ATOM 42 CD GLN 6 4.956 10.286 5.323 1.00 0.00 ATOM 43 OE1 GLN 6 5.237 9.435 6.167 1.00 0.00 ATOM 44 NE2 GLN 6 5.676 11.386 5.144 1.00 0.00 ATOM 45 O GLN 6 -0.537 10.185 5.818 1.00 0.00 ATOM 46 C GLN 6 0.003 9.318 5.141 1.00 0.00 ATOM 47 N LYS 7 -0.423 8.065 5.098 1.00 0.00 ATOM 48 CA LYS 7 -1.663 7.655 5.730 1.00 0.00 ATOM 49 CB LYS 7 -2.704 7.279 4.673 1.00 0.00 ATOM 50 CG LYS 7 -4.068 6.923 5.243 1.00 0.00 ATOM 51 CD LYS 7 -5.036 6.516 4.144 1.00 0.00 ATOM 52 CE LYS 7 -5.459 7.713 3.309 1.00 0.00 ATOM 53 NZ LYS 7 -6.499 7.351 2.308 1.00 0.00 ATOM 54 O LYS 7 -0.716 5.516 6.257 1.00 0.00 ATOM 55 C LYS 7 -1.342 6.491 6.654 1.00 0.00 ATOM 56 N GLN 8 -1.766 6.588 7.906 1.00 0.00 ATOM 57 CA GLN 8 -1.481 5.495 8.807 1.00 0.00 ATOM 58 CB GLN 8 -1.718 5.921 10.257 1.00 0.00 ATOM 59 CG GLN 8 -0.790 7.023 10.739 1.00 0.00 ATOM 60 CD GLN 8 0.659 6.581 10.804 1.00 0.00 ATOM 61 OE1 GLN 8 0.994 5.621 11.495 1.00 0.00 ATOM 62 NE2 GLN 8 1.523 7.282 10.077 1.00 0.00 ATOM 63 O GLN 8 -3.539 4.469 8.042 1.00 0.00 ATOM 64 C GLN 8 -2.371 4.315 8.406 1.00 0.00 ATOM 65 N VAL 9 -1.775 3.137 8.379 1.00 0.00 ATOM 66 CA VAL 9 -2.486 1.954 7.965 1.00 0.00 ATOM 67 CB VAL 9 -2.112 1.545 6.530 1.00 0.00 ATOM 68 CG1 VAL 9 -2.475 2.651 5.548 1.00 0.00 ATOM 69 CG2 VAL 9 -0.630 1.215 6.439 1.00 0.00 ATOM 70 O VAL 9 -1.214 0.721 9.620 1.00 0.00 ATOM 71 C VAL 9 -2.236 0.781 8.903 1.00 0.00 ATOM 72 N VAL 10 -3.190 -0.140 8.915 1.00 0.00 ATOM 73 CA VAL 10 -3.004 -1.391 9.624 1.00 0.00 ATOM 74 CB VAL 10 -3.986 -1.526 10.801 1.00 0.00 ATOM 75 CG1 VAL 10 -3.941 -2.934 11.375 1.00 0.00 ATOM 76 CG2 VAL 10 -3.672 -0.498 11.878 1.00 0.00 ATOM 77 O VAL 10 -4.144 -2.619 7.904 1.00 0.00 ATOM 78 C VAL 10 -3.168 -2.560 8.640 1.00 0.00 ATOM 79 N VAL 11 -2.194 -3.472 8.608 1.00 0.00 ATOM 80 CA VAL 11 -2.275 -4.623 7.721 1.00 0.00 ATOM 81 CB VAL 11 -0.918 -5.338 7.597 1.00 0.00 ATOM 82 CG1 VAL 11 -1.046 -6.578 6.725 1.00 0.00 ATOM 83 CG2 VAL 11 0.133 -4.393 7.034 1.00 0.00 ATOM 84 O VAL 11 -3.266 -6.129 9.310 1.00 0.00 ATOM 85 C VAL 11 -3.338 -5.614 8.195 1.00 0.00 ATOM 86 N SER 12 -4.317 -5.871 7.339 1.00 0.00 ATOM 87 CA SER 12 -5.361 -6.836 7.607 1.00 0.00 ATOM 88 CB SER 12 -6.682 -6.386 6.979 1.00 0.00 ATOM 89 OG SER 12 -7.159 -5.200 7.588 1.00 0.00 ATOM 90 O SER 12 -5.087 -9.214 7.865 1.00 0.00 ATOM 91 C SER 12 -5.015 -8.251 7.097 1.00 0.00 ATOM 92 N ASN 13 -4.657 -8.386 5.814 1.00 0.00 ATOM 93 CA ASN 13 -4.131 -9.656 5.308 1.00 0.00 ATOM 94 CB ASN 13 -5.275 -10.562 4.842 1.00 0.00 ATOM 95 CG ASN 13 -6.057 -9.965 3.690 1.00 0.00 ATOM 96 ND2 ASN 13 -7.369 -9.853 3.862 1.00 0.00 ATOM 97 OD1 ASN 13 -5.487 -9.610 2.658 1.00 0.00 ATOM 98 O ASN 13 -2.872 -8.442 3.641 1.00 0.00 ATOM 99 C ASN 13 -3.117 -9.529 4.166 1.00 0.00 ATOM 100 N LYS 14 -2.522 -10.665 3.812 1.00 0.00 ATOM 101 CA LYS 14 -1.352 -10.701 2.959 1.00 0.00 ATOM 102 CB LYS 14 -0.074 -10.688 3.802 1.00 0.00 ATOM 103 CG LYS 14 1.207 -10.676 2.986 1.00 0.00 ATOM 104 CD LYS 14 2.422 -10.432 3.868 1.00 0.00 ATOM 105 CE LYS 14 2.692 -11.622 4.776 1.00 0.00 ATOM 106 NZ LYS 14 3.997 -11.494 5.482 1.00 0.00 ATOM 107 O LYS 14 -1.256 -13.068 2.545 1.00 0.00 ATOM 108 C LYS 14 -1.406 -11.940 2.073 1.00 0.00 ATOM 109 N ARG 15 -1.648 -11.718 0.781 1.00 0.00 ATOM 110 CA ARG 15 -1.779 -12.810 -0.176 1.00 0.00 ATOM 111 CB ARG 15 -3.161 -12.784 -0.834 1.00 0.00 ATOM 112 CG ARG 15 -4.313 -12.992 0.135 1.00 0.00 ATOM 113 CD ARG 15 -5.651 -12.960 -0.585 1.00 0.00 ATOM 114 NE ARG 15 -5.908 -11.661 -1.204 1.00 0.00 ATOM 115 CZ ARG 15 -6.393 -10.606 -0.556 1.00 0.00 ATOM 116 NH1 ARG 15 -6.594 -9.467 -1.202 1.00 0.00 ATOM 117 NH2 ARG 15 -6.676 -10.695 0.736 1.00 0.00 ATOM 118 O ARG 15 -0.761 -11.869 -2.111 1.00 0.00 ATOM 119 C ARG 15 -0.684 -12.704 -1.213 1.00 0.00 ATOM 120 N GLU 16 0.355 -13.544 -1.068 1.00 0.00 ATOM 121 CA GLU 16 1.462 -13.699 -2.003 1.00 0.00 ATOM 122 CB GLU 16 2.410 -14.804 -1.530 1.00 0.00 ATOM 123 CG GLU 16 3.637 -14.986 -2.408 1.00 0.00 ATOM 124 CD GLU 16 4.571 -16.062 -1.888 1.00 0.00 ATOM 125 OE1 GLU 16 4.233 -16.700 -0.869 1.00 0.00 ATOM 126 OE2 GLU 16 5.641 -16.267 -2.500 1.00 0.00 ATOM 127 O GLU 16 0.131 -14.858 -3.614 1.00 0.00 ATOM 128 C GLU 16 0.998 -14.011 -3.428 1.00 0.00 ATOM 129 N LYS 17 1.577 -13.325 -4.417 1.00 0.00 ATOM 130 CA LYS 17 1.338 -13.632 -5.836 1.00 0.00 ATOM 131 CB LYS 17 0.453 -12.559 -6.474 1.00 0.00 ATOM 132 CG LYS 17 -0.962 -12.512 -5.922 1.00 0.00 ATOM 133 CD LYS 17 -1.602 -13.891 -5.928 1.00 0.00 ATOM 134 CE LYS 17 -2.714 -13.986 -4.897 1.00 0.00 ATOM 135 NZ LYS 17 -3.548 -12.753 -4.862 1.00 0.00 ATOM 136 O LYS 17 3.707 -13.551 -5.951 1.00 0.00 ATOM 137 C LYS 17 2.667 -13.741 -6.555 1.00 0.00 ATOM 138 N PRO 18 2.643 -14.005 -7.857 1.00 0.00 ATOM 139 CA PRO 18 3.896 -14.153 -8.588 1.00 0.00 ATOM 140 CB PRO 18 3.454 -14.429 -10.027 1.00 0.00 ATOM 141 CG PRO 18 2.123 -15.090 -9.889 1.00 0.00 ATOM 142 CD PRO 18 1.429 -14.395 -8.752 1.00 0.00 ATOM 143 O PRO 18 6.005 -13.028 -8.261 1.00 0.00 ATOM 144 C PRO 18 4.803 -12.914 -8.541 1.00 0.00 ATOM 148 N THR 34 4.252 -11.731 -8.810 1.00 0.00 ATOM 149 CA THR 34 5.077 -10.535 -8.930 1.00 0.00 ATOM 150 CB THR 34 4.822 -9.804 -10.261 1.00 0.00 ATOM 151 CG2 THR 34 5.141 -10.713 -11.438 1.00 0.00 ATOM 152 OG1 THR 34 3.446 -9.418 -10.341 1.00 0.00 ATOM 153 O THR 34 5.491 -8.442 -7.851 1.00 0.00 ATOM 154 C THR 34 4.894 -9.516 -7.812 1.00 0.00 ATOM 155 N SER 35 4.051 -9.832 -6.843 1.00 0.00 ATOM 156 CA SER 35 3.792 -8.904 -5.771 1.00 0.00 ATOM 157 CB SER 35 3.024 -7.687 -6.289 1.00 0.00 ATOM 158 OG SER 35 1.706 -8.041 -6.674 1.00 0.00 ATOM 159 O SER 35 2.617 -10.752 -4.750 1.00 0.00 ATOM 160 C SER 35 3.014 -9.583 -4.648 1.00 0.00 ATOM 161 N MET 36 2.773 -8.851 -3.574 1.00 0.00 ATOM 162 CA MET 36 1.870 -9.376 -2.564 1.00 0.00 ATOM 163 CB MET 36 2.550 -9.391 -1.194 1.00 0.00 ATOM 164 CG MET 36 3.748 -10.321 -1.105 1.00 0.00 ATOM 165 SD MET 36 4.567 -10.252 0.500 1.00 0.00 ATOM 166 CE MET 36 5.419 -8.680 0.377 1.00 0.00 ATOM 167 O MET 36 0.675 -7.317 -2.593 1.00 0.00 ATOM 168 C MET 36 0.617 -8.548 -2.533 1.00 0.00 ATOM 172 N GLU 39 -0.514 -9.226 -2.420 1.00 0.00 ATOM 173 CA GLU 39 -1.776 -8.542 -2.304 1.00 0.00 ATOM 174 CB GLU 39 -2.901 -9.385 -2.908 1.00 0.00 ATOM 175 CG GLU 39 -4.225 -8.650 -3.039 1.00 0.00 ATOM 176 CD GLU 39 -5.248 -9.433 -3.838 1.00 0.00 ATOM 177 OE1 GLU 39 -4.842 -10.202 -4.731 1.00 0.00 ATOM 178 OE2 GLU 39 -6.458 -9.276 -3.567 1.00 0.00 ATOM 179 O GLU 39 -2.128 -9.160 0.025 1.00 0.00 ATOM 180 C GLU 39 -2.025 -8.245 -0.809 1.00 0.00 ATOM 181 N ALA 40 -2.070 -6.964 -0.463 1.00 0.00 ATOM 182 CA ALA 40 -2.211 -6.560 0.935 1.00 0.00 ATOM 183 CB ALA 40 -1.052 -5.667 1.348 1.00 0.00 ATOM 184 O ALA 40 -3.853 -4.911 0.396 1.00 0.00 ATOM 185 C ALA 40 -3.531 -5.851 1.138 1.00 0.00 ATOM 186 N SER 41 -4.311 -6.315 2.117 1.00 0.00 ATOM 187 CA SER 41 -5.518 -5.617 2.535 1.00 0.00 ATOM 188 CB SER 41 -6.604 -6.616 2.938 1.00 0.00 ATOM 189 OG SER 41 -7.188 -7.222 1.796 1.00 0.00 ATOM 190 O SER 41 -4.471 -5.136 4.610 1.00 0.00 ATOM 191 C SER 41 -5.150 -4.709 3.665 1.00 0.00 ATOM 192 N PHE 42 -5.596 -3.460 3.567 1.00 0.00 ATOM 193 CA PHE 42 -5.252 -2.446 4.550 1.00 0.00 ATOM 194 CB PHE 42 -4.149 -1.531 4.012 1.00 0.00 ATOM 195 CG PHE 42 -2.869 -2.247 3.692 1.00 0.00 ATOM 196 CD1 PHE 42 -2.666 -2.810 2.444 1.00 0.00 ATOM 197 CD2 PHE 42 -1.868 -2.359 4.640 1.00 0.00 ATOM 198 CE1 PHE 42 -1.486 -3.467 2.150 1.00 0.00 ATOM 199 CE2 PHE 42 -0.689 -3.018 4.347 1.00 0.00 ATOM 200 CZ PHE 42 -0.495 -3.572 3.109 1.00 0.00 ATOM 201 O PHE 42 -7.221 -1.130 4.128 1.00 0.00 ATOM 202 C PHE 42 -6.444 -1.599 4.968 1.00 0.00 ATOM 203 N LYS 43 -6.578 -1.411 6.278 1.00 0.00 ATOM 204 CA LYS 43 -7.478 -0.407 6.833 1.00 0.00 ATOM 205 CB LYS 43 -7.997 -0.853 8.202 1.00 0.00 ATOM 206 CG LYS 43 -9.020 0.092 8.814 1.00 0.00 ATOM 207 CD LYS 43 -9.518 -0.428 10.152 1.00 0.00 ATOM 208 CE LYS 43 -10.528 0.524 10.773 1.00 0.00 ATOM 209 NZ LYS 43 -11.022 0.030 12.087 1.00 0.00 ATOM 210 O LYS 43 -5.804 1.027 7.721 1.00 0.00 ATOM 211 C LYS 43 -6.712 0.906 6.915 1.00 0.00 ATOM 212 N PRO 44 -7.048 1.879 6.072 1.00 0.00 ATOM 213 CA PRO 44 -6.410 3.200 6.137 1.00 0.00 ATOM 214 CB PRO 44 -5.458 3.211 4.939 1.00 0.00 ATOM 215 CG PRO 44 -6.093 2.293 3.949 1.00 0.00 ATOM 216 CD PRO 44 -6.759 1.210 4.751 1.00 0.00 ATOM 217 O PRO 44 -8.444 4.188 5.331 1.00 0.00 ATOM 218 C PRO 44 -7.436 4.310 6.039 1.00 0.00 ATOM 222 N GLY 47 -7.169 5.410 6.735 1.00 0.00 ATOM 223 CA GLY 47 -8.165 6.454 6.878 1.00 0.00 ATOM 224 O GLY 47 -9.499 4.969 8.170 1.00 0.00 ATOM 225 C GLY 47 -9.459 5.768 7.244 1.00 0.00 ATOM 226 N GLY 48 -10.521 6.065 6.510 1.00 0.00 ATOM 227 CA GLY 48 -11.800 5.422 6.742 1.00 0.00 ATOM 228 O GLY 48 -13.266 4.852 4.952 1.00 0.00 ATOM 229 C GLY 48 -12.207 4.619 5.525 1.00 0.00 ATOM 230 N LEU 49 -11.329 3.695 5.125 1.00 0.00 ATOM 231 CA LEU 49 -11.579 2.754 4.044 1.00 0.00 ATOM 232 CB LEU 49 -11.189 3.366 2.697 1.00 0.00 ATOM 233 CG LEU 49 -11.947 4.629 2.283 1.00 0.00 ATOM 234 CD1 LEU 49 -11.343 5.227 1.021 1.00 0.00 ATOM 235 CD2 LEU 49 -13.423 4.326 2.072 1.00 0.00 ATOM 236 O LEU 49 -9.865 1.382 5.074 1.00 0.00 ATOM 237 C LEU 49 -10.814 1.456 4.281 1.00 0.00 ATOM 238 N GLU 50 -11.200 0.436 3.542 1.00 0.00 ATOM 239 CA GLU 50 -10.321 -0.691 3.357 1.00 0.00 ATOM 240 CB GLU 50 -11.040 -1.994 3.712 1.00 0.00 ATOM 241 CG GLU 50 -10.170 -3.236 3.592 1.00 0.00 ATOM 242 CD GLU 50 -10.900 -4.500 4.000 1.00 0.00 ATOM 243 OE1 GLU 50 -12.120 -4.425 4.254 1.00 0.00 ATOM 244 OE2 GLU 50 -10.250 -5.565 4.066 1.00 0.00 ATOM 245 O GLU 50 -10.660 -0.592 0.989 1.00 0.00 ATOM 246 C GLU 50 -9.856 -0.672 1.913 1.00 0.00 ATOM 247 N LYS 51 -8.548 -0.728 1.725 1.00 0.00 ATOM 248 CA LYS 51 -7.978 -0.670 0.402 1.00 0.00 ATOM 249 CB LYS 51 -7.036 0.528 0.276 1.00 0.00 ATOM 250 CG LYS 51 -7.726 1.877 0.405 1.00 0.00 ATOM 251 CD LYS 51 -6.746 3.020 0.205 1.00 0.00 ATOM 252 CE LYS 51 -7.430 4.369 0.364 1.00 0.00 ATOM 253 NZ LYS 51 -6.480 5.499 0.183 1.00 0.00 ATOM 254 O LYS 51 -6.760 -2.605 1.108 1.00 0.00 ATOM 255 C LYS 51 -7.262 -1.994 0.169 1.00 0.00 ATOM 256 N THR 52 -7.233 -2.457 -1.071 1.00 0.00 ATOM 257 CA THR 52 -6.485 -3.654 -1.378 1.00 0.00 ATOM 258 CB THR 52 -7.415 -4.813 -1.780 1.00 0.00 ATOM 259 CG2 THR 52 -8.651 -4.836 -0.894 1.00 0.00 ATOM 260 OG1 THR 52 -7.831 -4.646 -3.141 1.00 0.00 ATOM 261 O THR 52 -5.921 -3.025 -3.622 1.00 0.00 ATOM 262 C THR 52 -5.505 -3.330 -2.495 1.00 0.00 ATOM 263 N PHE 53 -4.215 -3.431 -2.178 1.00 0.00 ATOM 264 CA PHE 53 -3.146 -3.043 -3.077 1.00 0.00 ATOM 265 CB PHE 53 -2.361 -1.864 -2.500 1.00 0.00 ATOM 266 CG PHE 53 -3.170 -0.605 -2.363 1.00 0.00 ATOM 267 CD1 PHE 53 -3.559 -0.146 -1.118 1.00 0.00 ATOM 268 CD2 PHE 53 -3.542 0.120 -3.483 1.00 0.00 ATOM 269 CE1 PHE 53 -4.304 1.012 -0.992 1.00 0.00 ATOM 270 CE2 PHE 53 -4.286 1.278 -3.357 1.00 0.00 ATOM 271 CZ PHE 53 -4.666 1.724 -2.120 1.00 0.00 ATOM 272 O PHE 53 -1.919 -5.051 -2.540 1.00 0.00 ATOM 273 C PHE 53 -2.181 -4.185 -3.380 1.00 0.00 ATOM 274 N ARG 54 -1.634 -4.157 -4.595 1.00 0.00 ATOM 275 CA ARG 54 -0.538 -5.015 -4.953 1.00 0.00 ATOM 276 CB ARG 54 -0.692 -5.509 -6.392 1.00 0.00 ATOM 277 CG ARG 54 -1.892 -6.416 -6.613 1.00 0.00 ATOM 278 CD ARG 54 -1.970 -6.887 -8.055 1.00 0.00 ATOM 279 NE ARG 54 -2.356 -5.810 -8.964 1.00 0.00 ATOM 280 CZ ARG 54 -2.344 -5.910 -10.289 1.00 0.00 ATOM 281 NH1 ARG 54 -2.713 -4.878 -11.035 1.00 0.00 ATOM 282 NH2 ARG 54 -1.964 -7.043 -10.865 1.00 0.00 ATOM 283 O ARG 54 0.913 -3.124 -5.287 1.00 0.00 ATOM 284 C ARG 54 0.751 -4.240 -4.762 1.00 0.00 ATOM 288 N THR 64 3.629 -8.888 9.138 1.00 0.00 ATOM 289 CA THR 64 2.637 -9.644 9.885 1.00 0.00 ATOM 290 CB THR 64 3.036 -9.787 11.366 1.00 0.00 ATOM 291 CG2 THR 64 1.985 -10.582 12.127 1.00 0.00 ATOM 292 OG1 THR 64 4.289 -10.477 11.461 1.00 0.00 ATOM 293 O THR 64 1.078 -7.800 9.850 1.00 0.00 ATOM 294 C THR 64 1.230 -9.014 9.819 1.00 0.00 ATOM 295 N VAL 65 0.203 -9.849 9.742 1.00 0.00 ATOM 296 CA VAL 65 -1.139 -9.359 9.439 1.00 0.00 ATOM 297 CB VAL 65 -2.014 -10.461 8.813 1.00 0.00 ATOM 298 CG1 VAL 65 -1.422 -10.925 7.490 1.00 0.00 ATOM 299 CG2 VAL 65 -2.165 -11.632 9.772 1.00 0.00 ATOM 300 O VAL 65 -2.903 -9.341 11.058 1.00 0.00 ATOM 301 C VAL 65 -1.887 -8.794 10.631 1.00 0.00 ATOM 302 N GLY 66 -1.378 -7.675 11.134 1.00 0.00 ATOM 303 CA GLY 66 -1.966 -6.932 12.241 1.00 0.00 ATOM 304 O GLY 66 -1.337 -4.929 13.401 1.00 0.00 ATOM 305 C GLY 66 -1.045 -5.764 12.557 1.00 0.00 ATOM 306 N ASP 67 0.076 -5.710 11.854 1.00 0.00 ATOM 307 CA ASP 67 1.070 -4.670 12.036 1.00 0.00 ATOM 308 CB ASP 67 2.362 -5.026 11.298 1.00 0.00 ATOM 309 CG ASP 67 3.108 -6.174 11.951 1.00 0.00 ATOM 310 OD1 ASP 67 2.764 -6.531 13.096 1.00 0.00 ATOM 311 OD2 ASP 67 4.037 -6.714 11.316 1.00 0.00 ATOM 312 O ASP 67 -0.326 -3.156 10.759 1.00 0.00 ATOM 313 C ASP 67 0.604 -3.280 11.570 1.00 0.00 ATOM 314 N GLN 68 1.222 -2.237 12.117 1.00 0.00 ATOM 315 CA GLN 68 0.940 -0.871 11.696 1.00 0.00 ATOM 316 CB GLN 68 1.006 0.082 12.892 1.00 0.00 ATOM 317 CG GLN 68 0.638 1.519 12.561 1.00 0.00 ATOM 318 CD GLN 68 0.624 2.414 13.785 1.00 0.00 ATOM 319 OE1 GLN 68 0.879 1.959 14.899 1.00 0.00 ATOM 320 NE2 GLN 68 0.326 3.691 13.580 1.00 0.00 ATOM 321 O GLN 68 3.106 -0.885 10.753 1.00 0.00 ATOM 322 C GLN 68 1.934 -0.521 10.642 1.00 0.00 ATOM 323 N GLY 69 1.495 0.202 9.619 1.00 0.00 ATOM 324 CA GLY 69 2.436 0.690 8.621 1.00 0.00 ATOM 325 O GLY 69 0.789 2.405 8.312 1.00 0.00 ATOM 326 C GLY 69 1.922 1.992 8.040 1.00 0.00 ATOM 327 N THR 70 2.759 2.642 7.250 1.00 0.00 ATOM 328 CA THR 70 2.387 3.938 6.682 1.00 0.00 ATOM 329 CB THR 70 3.335 5.055 7.155 1.00 0.00 ATOM 330 CG2 THR 70 2.921 6.392 6.559 1.00 0.00 ATOM 331 OG1 THR 70 3.285 5.155 8.583 1.00 0.00 ATOM 332 O THR 70 3.369 3.521 4.543 1.00 0.00 ATOM 333 C THR 70 2.386 3.881 5.151 1.00 0.00 ATOM 334 N LEU 71 1.260 4.239 4.557 1.00 0.00 ATOM 335 CA LEU 71 1.138 4.281 3.104 1.00 0.00 ATOM 336 CB LEU 71 -0.311 4.041 2.680 1.00 0.00 ATOM 337 CG LEU 71 -0.557 3.845 1.182 1.00 0.00 ATOM 338 CD1 LEU 71 0.326 2.734 0.634 1.00 0.00 ATOM 339 CD2 LEU 71 -2.021 3.539 0.912 1.00 0.00 ATOM 340 O LEU 71 1.194 6.659 3.139 1.00 0.00 ATOM 341 C LEU 71 1.639 5.611 2.629 1.00 0.00 ATOM 342 N SER 72 2.530 5.592 1.656 1.00 0.00 ATOM 343 CA SER 72 2.979 6.836 1.039 1.00 0.00 ATOM 344 CB SER 72 4.507 6.885 0.980 1.00 0.00 ATOM 345 OG SER 72 5.068 6.901 2.281 1.00 0.00 ATOM 346 O SER 72 2.119 5.930 -1.004 1.00 0.00 ATOM 347 C SER 72 2.375 6.944 -0.336 1.00 0.00 ATOM 348 N TYR 73 2.098 8.187 -0.716 1.00 0.00 ATOM 349 CA TYR 73 1.590 8.514 -2.041 1.00 0.00 ATOM 350 CB TYR 73 0.210 9.167 -1.937 1.00 0.00 ATOM 351 CG TYR 73 -0.856 8.259 -1.366 1.00 0.00 ATOM 352 CD1 TYR 73 -1.021 8.132 0.006 1.00 0.00 ATOM 353 CD2 TYR 73 -1.695 7.533 -2.203 1.00 0.00 ATOM 354 CE1 TYR 73 -1.992 7.304 0.537 1.00 0.00 ATOM 355 CE2 TYR 73 -2.672 6.701 -1.689 1.00 0.00 ATOM 356 CZ TYR 73 -2.816 6.592 -0.308 1.00 0.00 ATOM 357 OH TYR 73 -3.783 5.767 0.219 1.00 0.00 ATOM 358 O TYR 73 2.924 10.513 -2.179 1.00 0.00 ATOM 359 C TYR 73 2.610 9.427 -2.696 1.00 0.00 ATOM 360 N LYS 74 3.127 8.999 -3.833 1.00 0.00 ATOM 361 CA LYS 74 4.168 9.734 -4.544 1.00 0.00 ATOM 362 CB LYS 74 5.130 8.767 -5.236 1.00 0.00 ATOM 363 CG LYS 74 6.304 9.446 -5.923 1.00 0.00 ATOM 364 CD LYS 74 7.238 8.426 -6.556 1.00 0.00 ATOM 365 CE LYS 74 8.402 9.105 -7.259 1.00 0.00 ATOM 366 NZ LYS 74 9.323 8.119 -7.887 1.00 0.00 ATOM 367 O LYS 74 2.834 10.176 -6.503 1.00 0.00 ATOM 368 C LYS 74 3.460 10.663 -5.541 1.00 0.00 ATOM 369 N GLY 75 3.501 11.965 -5.271 1.00 0.00 ATOM 370 CA GLY 75 2.901 12.972 -6.159 1.00 0.00 ATOM 371 O GLY 75 0.810 12.329 -5.234 1.00 0.00 ATOM 372 C GLY 75 1.422 13.151 -5.910 1.00 0.00 ATOM 373 N THR 76 0.816 14.223 -6.459 1.00 0.00 ATOM 374 CA THR 76 -0.619 14.432 -6.231 1.00 0.00 ATOM 375 CB THR 76 -1.048 15.861 -6.608 1.00 0.00 ATOM 376 CG2 THR 76 -0.375 16.878 -5.699 1.00 0.00 ATOM 377 OG1 THR 76 -0.668 16.137 -7.963 1.00 0.00 ATOM 378 O THR 76 -1.038 12.888 -8.054 1.00 0.00 ATOM 379 C THR 76 -1.479 13.440 -7.011 1.00 0.00 TER END